Propyne

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
ΔfH°gas185.4 ± 0.88kJ/molCcbWagman, Kilpatrick, et al., 1945Unpublished work of E. J. Prosen; ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
33.3750.Thermodynamics Research Center, 1997p=1 bar. Recommended values are in good agreement with other statistically calculated values [ Wagman D.D., 1945, Daykin P.N., 1962].; GT
36.69100.
42.44150.
48.56200.
57.65273.15
60.73298.15
60.95300.
72.54400.
82.61500.
91.23600.
98.69700.
105.22800.
110.96900.
116.011000.
120.431100.
124.311200.
127.701300.
130.671400.
133.281500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
57.57272.28Kistiakowsky G.B., 1940Other experimental values of heat capacity [ Kistiakowsky G.B., 1940, 2] were measured with large uncertainties.; GT
61.00299.59
65.10332.83
69.12369.21

Ion clustering data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Cobalt ion (1+) + Propyne = (Cobalt ion (1+) • Propyne)

By formula: Co+ + C3H4 = (Co+ • C3H4)

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
79.1 (+8.8,-0.) CIDHaynes and Armentrout, 1994gas phase; ΔrH>=, guided ion beam CID

Lithium ion (1+) + Propyne = (Lithium ion (1+) • Propyne)

By formula: Li+ + C3H4 = (Li+ • C3H4)

Quantity Value Units Method Reference Comment
ΔrH°119.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C3ν     Symmetry Number σ = 3
 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase
a1 1 CH str 3334  C 3334 gas 3305 M liq.
a1 2 CH3 s-str 2918  E 2941 M gas 2941 VS p liq. FR(ν2+2ν7)
a1 2 CH3 s-str 2918  E 2881 M gas 2941 VS p liq. FR(ν2+2ν7)
a1 3 C≡C str 2142  A 2142.2 M gas 2142 VS p liq.
a1 4 CH3 s-deform 1382  D 1382 S dp liq.
a1 5 C-C str 931  C 930.7 W gas 930 S p gas
e 6 CH3 d-str 3008  A 3008.3 M gas 2971 M liq.
e 7 CH3 d-deform 1452  B 1452 M gas 1448 M liq.
e 8 CH3 rock 1053  A 1052.5 W gas 1035 VW liq.
e 9 CH bend 633  C 633 S gas 643 S dp liq.
e 10 CCC bend 328  C 328 W gas 336 VS dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
pPolarized
dpDepolarized
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Wagman, Kilpatrick, et al., 1945
Wagman, D.D.; Kilpatrick, J.E.; Pitzer, K.S.; Rossini, F.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes, to 1,500° K, J. Res. NBS, 1945, 35, 467-496. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Wagman D.D., 1945
Wagman D.D., Heats, equilibrium constants, and free energies of formation of the acetylene hydrocarbons through the pentynes to 1500 K, J. Res. Nat. Bur. Stand., 1945, 35, 467-496. [all data]

Daykin P.N., 1962
Daykin P.N., Potential energy constants, rotational distortion constants, and thermodynamic properties of methylacetylenes, J. Chem. Phys., 1962, 37, 1087-1094. [all data]

Kistiakowsky G.B., 1940
Kistiakowsky G.B., Gaseous heat capacities. II, J. Chem. Phys., 1940, 8, 610-618. [all data]

Kistiakowsky G.B., 1940, 2
Kistiakowsky G.B., The low temperature gaseous heat capacities of certain C3 hydrocarbons, J. Chem. Phys., 1940, 8, 970-977. [all data]

Haynes and Armentrout, 1994
Haynes, C.L.; Armentrout, P.B., Thermochemistry and Structures of CoC3H6+: Metallacyclic and Metal-Alkene Isomers, Organomettalics, 1994, 13, 9, 3480, https://doi.org/10.1021/om00021a022 . [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Notes

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